Common name
ethyl pyridine-3-carboxylate
IUPAC name
ethyl pyridine-3-carboxylate
SMILES
O(C(=O)c1cccnc1)CC
Common name
ethyl pyridine-3-carboxylate
IUPAC name
ethyl pyridine-3-carboxylate
SMILES
O(C(=O)c1cccnc1)CC
INCHI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
FORMULA
C8H9NO2
Common name
ethyl pyridine-3-carboxylate
IUPAC name
ethyl pyridine-3-carboxylate
Molecular weight
151.163
clogP
1.511
clogS
-1.882
Frequency
0.0007
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
39.19
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00661 | Tazarotene |
|
Dermatologic Agents; Keratolytic Agents; Teratogens; Prodrugs; Dermatologicals; Antipsoriatics for Topical Use; Antipsoriatics; Drugs for Keratoseborrheic Disorders, Topical Use (Atc Human: Antipsoriatics for Topical Use); Drugs for Keratoseborrheic Disorders (Atc Human: Antipsoriatics); Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; | Used to treat psoriasis, acne and sun damaged skin (photodamage). |
| FDBD01783 | Morniflumate |
|
Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eh5_ligand_1_1.mol2 | 4eh5 | 0.925926 | -5.93 | COC(=O)c1cccnc1 | 10 |
| 4eh5_ligand.mol2 | 4eh5 | 0.915254 | -7.48 | c1ccccc1COC(=O)c1cccnc1 | 17 |
| 4u5s_ligand_4_3749.mol2 | 4u5s | 0.851852 | -5.77 | O(CC)Cc1cccnc1 | 10 |
| 2qtr_ligand_frag_0.mol2 | 2qtr | 0.777778 | -6.90 | O=C(O)c1cccnc1 | 9 |
| 1td7_ligand_frag_3.mol2 | 1td7 | 0.777778 | -6.51 | c1ncccc1C(=O)O | 9 |
| 2qtn_ligand_frag_4.mol2 | 2qtn | 0.777778 | -6.26 | n1cccc(c1)C(=O)O | 9 |
| 4i9h_ligand_frag_9.mol2 | 4i9h | 0.777778 | -6.23 | c1ccc(cn1)C(=O)O | 9 |
| 4i8x_ligand_frag_1.mol2 | 4i8x | 0.777778 | -6.19 | c1ncc(cc1)C(=O)O | 9 |
107 ,
11
